4-[(4-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase ID: 689183
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)CC1CCCC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)CC1CCCC1
• InChI: InChI=1S/C26H39N3O3/c30-21-28-16-14-27(15-17-28)20-23-8-10-25(11-9-23)32-18-12-24-7-3-4-13-29(24)26(31)19-22-5-1-2-6-22/h8-11,21-22,24H,1-7,12-20H2
• InChIKey: HYIOPMNWZRAEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[(4-{2-[1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• Synonyms: 4-(4-{2-[1-(cyclopentylacetyl)-2-piperidinyl]ethoxy}benzyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5771683
• LogD (pH = 7.4): 2.766389
• Log P: 2.8554533
• Molar Refractivity: 127.0389 cm^3
• Polarizability: 49.589264 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -3.08
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8